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ASINEX-ZINC04983354

 MMsINC code: MMs00421896
Type: Neutral
Formula: C19H28N7+
SMILES:   [NH+](CCCNc1nc(nc2n(nnc12)Cc1ccccc1)C)(CC)CC
InChI:   InChI=1/C19H27N7/c1-4-25(5-2)13-9-12-20-18-17-19(22-15(3)21-18)26(24-23-17)14-16-10-7-6-8-11-16/h6-8,10-11H,4-5,9,12-14H2,1-3H3,(H,20,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.482 g/mol  logS: -3.31563  SlogP: 1.57112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596408  Sterimol/B1: 2.59099  Sterimol/B2: 3.13371  Sterimol/B3: 5.77385
  Sterimol/B4: 7.88289  Sterimol/L: 19.5436 
 
 Surface and Volume Properties
  Accessible surface: 682.093  Positive charged surface: 484.707  Negative charged surface: 197.387  Volume: 369.5
  Hydrophobic surface: 512.775  Hydrophilic surface: 169.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00421897
ASINEX-ZINC04983354